Information card for entry 1560533

Structure parameters

• Formula: C22 H48 B20
• Calculated formula: C22 H48 B20
• SMILES: [C]12345[C]678(C[C@@H]9C(=C1CCC(C)C)C1=C(CCC(C)C)[C]%10%11%12%13[C]%14%15%16(C[C@@H]91)[BH]19%10[BH]%10%17%11[BH]%11%18%12[BH]%12%13%14[BH]%13%14%18[BH]%18%17%11[BH]%119%10[BH]9%151[BH]%16%12%13[BH]%14%18%119)[BH]192[BH]2%103[BH]3%114[BH]456[BH]56%11[BH]%11%103[BH]392[BH]271[BH]845[BH]6%1132
• Title of publication: Tandem [4 + 2]/[2 + 2] cycloaddition of o-carboryne with enynes: facile construction of carborane-fused tricyclics
• Authors of publication: Zhang, Jie; Xie, Zuowei
• Journal of publication: Chemical Science
• Year of publication: 2021
• Journal volume: 12
• Journal issue: 15
• Pages of publication: 5616 - 5620
• a: 10.3911 ± 0.0005 Å
• b: 13.0014 ± 0.0006 Å
• c: 24.381 ± 0.0011 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 3293.8 ± 0.3 ų
• Cell temperature: 294 ± 2 K
• Ambient diffraction temperature: 294 ± 2 K
• Number of distinct elements: 3
• Space group number: 19
• Hermann-Mauguin space group symbol: P 21 21 21
• Hall space group symbol: P 2ac 2ab
• Residual factor for all reflections: 0.0513
• Residual factor for significantly intense reflections: 0.0437
• Weighted residual factors for significantly intense reflections: 0.1131
• Weighted residual factors for all reflections included in the refinement: 0.1194
• Goodness-of-fit parameter for all reflections included in the refinement: 1.092
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No